MMsINC Database Search


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MMsINC code: MMs00381160

Type: Neutral
Formula: C₁₈H₂₆N₆O

SMILES:

O=C(N)C1CCN(CC1)C(c1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H26N6O/c1-18(2,3)24-17(20-21-22-24)15(13-7-5-4-6-8-13)23-11-9-14(10-12-23)16(19)25/h4-8,14-15H,9-12H2,1-3H3,(H2,19,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6633 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -2.26969	SlogP: 2.1218	Reactive groups: 0

Topological Properties
Globularity: 0.159852	Sterimol/B1: 2.35059	Sterimol/B2: 4.43928	Sterimol/B3: 5.90983
Sterimol/B4: 7.82636	Sterimol/L: 13.9809

Surface and Volume Properties
Accessible surface: 563.255	Positive charged surface: 350.057	Negative charged surface: 180.61	Volume: 338.5
Hydrophobic surface: 397.676	Hydrophilic surface: 165.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00381161
ASINEX-ZINC04850123